{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P321" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.098816 0.422659 0.090588 ] [ 0.577341 0.676158 0.090588 ] [ 0.323842 0.901184 0.090588 ] [ 0.676158 0.577341 0.909412 ] [ 0.901184 0.323842 0.909412 ] [ 0.422659 0.098816 0.909412 ] [ 0.110074 0.774576 0.517671 ] [ 0.225424 0.335499 0.517671 ] [ 0.664501 0.889926 0.517671 ] [ 0.774576 0.110074 0.482329 ] [ 0.889926 0.664501 0.482329 ] [ 0.335499 0.225424 0.482329 ] [ 0.333333 0.666667 0.41045 ] [ 0.666667 0.333333 0.58955 ] [ 0.699388 0.699388 0 ] [ 0 0.300612 0 ] [ 0.300612 0 0 ] [ 0.206324 0.206324 0.5 ] [ 0 0.793676 0.5 ] [ 0.793676 0 0.5 ] ] } "species" { "source-value" [ "Ca" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.14929011209 "source-unit" "angstrom" } "c" { "source-value" 4.07543343 "source-unit" "angstrom" } }